(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide

C19H18ClN3O2 — CID 108821244

IUPAC(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\NCCc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O2/c1-25-18-5-3-2-4-17(18)23-19(24)15(12-21)13-22-11-10-14-6-8-16(20)9-7-14/h2-9,13,22H,10-11H2,1H3,(H,23,24)/b15-13-
InChIKeyBXDQHNZGUVFYER-SQFISAMPSA-N
MW355.83 g/mol
LogP3.53
Rot. Bonds7

About (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide

(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide (PubChem CID 108821244) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
PubChem CID108821244
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Name(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\NCCc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O2/c1-25-18-5-3-2-4-17(18)23-19(24)15(12-21)13-22-11-10-14-6-8-16(20)9-7-14/h2-9,13,22H,10-11H2,1H3,(H,23,24)/b15-13-
InChIKeyBXDQHNZGUVFYER-SQFISAMPSA-N
XLogP3.53
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821173
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820951
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide
CID 108827949
(Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108820967
3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3254379
(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821155
(Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827711
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108827621
(Z)-3-(3-chloroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821016
ethyl 2-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108826923
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821143
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108850237

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide (CID 108821244) is (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1NC(=O)/C(C#N)=C\NCCc1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is BXDQHNZGUVFYER-SQFISAMPSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c1-25-18-5-3-2-4-17(18)23-19(24)15(12-21)13-22-11-10-14-6-8-16(20)9-7-14/h2-9,13,22H,10-11H2,1H3,(H,23,24)/b15-13-.
What are the key properties of (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 355.83 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108821244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).